A QM/MM Car-Parrinello Molecular Dynamics Study of the Solvent
Effects on the Ground State and on the First Excited Singlet State of
Acetone in Water, U.F. Röhrig, I. Frank, J. Hutter, A.
Laio, J. VandeVondele and U. Röthlisberger; ChemPhysChem4, 1177-1182 (2003) On-line link